O-deuterio-3-nitro-phenol | 35433-50-2

• 分子结构分类: 有机化合物 - 苯类化合物 - 苯和取代衍生物
• 英文名称: O-deuterio-3-nitro-phenol
• 英文别名: O-deuterio-3-nitro-phenol；3-Nitro-deuterophenol；m-Nitro-deuterophenol
• CAS: 35433-50-2
• 化学式: C₆H₅NO₃
• 分子量: 140.103
• InChiKey: RTZZCYNQPHTPPL-DYCDLGHISA-N

计算性质

• 辛醇/水分配系数(LogP)：
  1.3
• 重原子数：
  10.0
• 可旋转键数：
  2.0
• 环数：
  1.0
• sp3杂化的碳原子比例：
  0.0
• 拓扑面积：
  63.37
• 氢给体数：
  1.0
• 氢受体数：
  3.0

反应信息

• 作为反应物：
  描述：

  (O-2H)苯酚 、 O-deuterio-3-nitro-phenol 、 (2,4-二硝基苯基)苯甲酸酯 在 potassium hydrogencarbonate 作用下， 以 N,N-二甲基甲酰胺 为溶剂， 反应 1.0h， 生成 苯甲酸苯酯 、 3-nitrophenyl benzoate 、 苯酚,2,4-二硝基-,盐钾
  参考文献：
  名称：

  Enthalpy-entropy correlations in reactions of 2,4-dinitrophenyl benzoate with phenols in the presence of potassium hydrogen carbonate and with potassium phenoxides in dimethylformamide

  摘要：

  Temperature dependences of the relative reactivity of substituted phenols RC6H4OH in the presence of potassium hydrogen carbonate and of potassium phenoxides RC6H4O-K+ toward 2,4-dinitrophenyl benzoate in dimethylformamide were studied using the competitive reactions technique. Correlation analysis of the relative rate constants k (R)/k (H) and differences in the activation parameters (Delta Delta H (not equal) and Delta Delta S (not equal)) of competitive reactions revealed the existence of two isokinetic series for each type of nucleophiles. The mechanism of transesterification was interpreted in terms of an approach based on analysis of the effect of substituent in the nucleophile on the activation parameters.

  DOI：

  10.1134/s1070428011060030